ZrMn10In(BO5)4

Alexandria ALEX

Alex-ID: agm010699682 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

ZrMn10In(BO5)4

Alex-ID

agm010699682

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

804.27

Å³

晶胞参数 a

10.2892

晶胞参数 b

10.2892

晶胞参数 c

16.1360

α 角

54.41

β 角

54.41

γ 角

36.57

组成

元素组成（原子分数）

组成信息

化学式

ZrMn10In(BO5)4

2.00 · 2.8%

20.00 · 27.8%

2.00 · 2.8%

8.00 · 11.1%

40.00 · 55.6%

能量与稳定性

凸包上方能量

0.2035

eV/atom

形成能

-2.2107

eV/atom

校正后总能量

-616.9444

原始总能量

-555.2358

电子结构

间接带隙

1.1441

直接带隙

1.1556

费米能级态密度

-0.0311

总磁矩

78.0000

μB

其他信息

原型 ID

ABC4D10E20_0_spg2

分解产物

MnIn2O4 Mn3O4 Mn3(BO3)2 MnO ZrO2

计算时间

2024-11-03 23:55:11.796471

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010699682).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010699682
data_agm010699682
_cell_length_a     10.28924
_cell_length_b     10.28924
_cell_length_c     16.13599
_cell_angle_alpha  54.41459
_cell_angle_beta   54.41459
_cell_angle_gamma  36.57028
_cell_volume       804.26749
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zr1 Zr 0.43482 0.43482 0.88619 1.00000
  Zr2 Zr 0.56518 0.56518 0.11381 1.00000
  Mn1 Mn 0.38298 0.89783 0.22438 1.00000
  Mn2 Mn 0.61702 0.10217 0.77562 1.00000
  Mn3 Mn 0.75972 0.75972 0.00108 1.00000
  Mn4 Mn 0.24028 0.24028 0.99892 1.00000
  Mn5 Mn 0.23849 0.76151 0.50000 1.00000
  Mn6 Mn 0.76151 0.23849 0.50000 1.00000
  Mn7 Mn 0.24286 0.75714 0.00000 1.00000
  Mn8 Mn 0.75714 0.24286 0.00000 1.00000
  Mn9 Mn 0.11502 0.60229 0.28169 1.00000
  Mn10 Mn 0.88498 0.39771 0.71831 1.00000
  Mn11 Mn 0.75052 0.75052 0.50043 1.00000
  Mn12 Mn 0.24948 0.24948 0.49957 1.00000
  Mn13 Mn 0.89783 0.38298 0.22438 1.00000
  Mn14 Mn 0.10217 0.61702 0.77562 1.00000
  Mn15 Mn 0.39771 0.88498 0.71831 1.00000
  Mn16 Mn 0.60229 0.11502 0.28169 1.00000
  Mn17 Mn 0.17920 0.17920 0.38767 1.00000
  Mn18 Mn 0.82080 0.82080 0.61233 1.00000
  Mn19 Mn 0.94977 0.94977 0.87106 1.00000
  Mn20 Mn 0.05023 0.05023 0.12894 1.00000
  In1 In 0.67765 0.67765 0.38279 1.00000
  In2 In 0.32235 0.32235 0.61721 1.00000
  B1 B 0.45713 0.45713 0.36229 1.00000
  B2 B 0.54287 0.54287 0.63771 1.00000
  B3 B 0.81997 0.81997 0.14022 1.00000
  B4 B 0.18003 0.18003 0.85978 1.00000
  B5 B 0.95235 0.95235 0.36437 1.00000
  B6 B 0.04765 0.04765 0.63563 1.00000
  B7 B 0.31131 0.31131 0.14227 1.00000
  B8 B 0.68869 0.68869 0.85773 1.00000
  O1 O 0.99500 0.47036 0.41753 1.00000
  O2 O 0.00500 0.52964 0.58247 1.00000
  O3 O 0.96253 0.96253 0.72732 1.00000
  O4 O 0.03747 0.03747 0.27268 1.00000
  O5 O 0.24127 0.24127 0.14090 1.00000
  O6 O 0.75873 0.75873 0.85910 1.00000
  O7 O 0.93713 0.93713 0.46140 1.00000
  O8 O 0.06287 0.06287 0.53860 1.00000
  O9 O 0.35309 0.89687 0.36289 1.00000
  O10 O 0.64691 0.10313 0.63711 1.00000
  O11 O 0.39615 0.39615 0.04698 1.00000
  O12 O 0.60385 0.60385 0.95302 1.00000
  O13 O 0.10842 0.58610 0.91944 1.00000
  O14 O 0.89158 0.41390 0.08056 1.00000
  O15 O 0.45895 0.45895 0.73339 1.00000
  O16 O 0.54105 0.54105 0.26661 1.00000
  O17 O 0.29903 0.29903 0.23707 1.00000
  O18 O 0.70097 0.70097 0.76293 1.00000
  O19 O 0.74476 0.74476 0.14848 1.00000
  O20 O 0.25524 0.25524 0.85152 1.00000
  O21 O 0.38700 0.38700 0.36063 1.00000
  O22 O 0.61300 0.61300 0.63937 1.00000
  O23 O 0.28769 0.75452 0.85497 1.00000
  O24 O 0.71231 0.24548 0.14503 1.00000
  O25 O 0.24548 0.71231 0.14503 1.00000
  O26 O 0.75452 0.28769 0.85497 1.00000
  O27 O 0.41390 0.89158 0.08056 1.00000
  O28 O 0.58610 0.10842 0.91944 1.00000
  O29 O 0.90215 0.90215 0.04389 1.00000
  O30 O 0.09785 0.09785 0.95611 1.00000
  O31 O 0.44921 0.44921 0.45412 1.00000
  O32 O 0.55079 0.55079 0.54588 1.00000
  O33 O 0.89687 0.35309 0.36289 1.00000
  O34 O 0.10313 0.64691 0.63711 1.00000
  O35 O 0.88418 0.88418 0.35835 1.00000
  O36 O 0.11582 0.11582 0.64165 1.00000
  O37 O 0.47036 0.99500 0.41753 1.00000
  O38 O 0.52964 0.00500 0.58247 1.00000
  O39 O 0.81190 0.81190 0.23317 1.00000
  O40 O 0.18810 0.18810 0.76683 1.00000

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